REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1icn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVQEISG NELIQTYTYE GVEAKRIFKK E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.485 177.584 -0.166 0.000 1.274 1 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 F N 2.282 122.335 119.950 0.171 0.000 2.797 2 F HA 0.128 4.522 4.527 -0.220 0.000 0.302 2 F C 0.393 176.441 175.800 0.414 0.000 1.130 2 F CA 0.136 58.257 58.000 0.201 0.000 1.387 2 F CB 0.012 39.021 39.000 0.015 0.000 1.107 2 F HN 0.299 nan 8.300 nan 0.000 0.577 3 D N 1.363 122.015 120.400 0.420 0.000 2.525 3 D HA 0.334 4.833 4.640 -0.235 0.000 0.235 3 D C 0.859 177.305 176.300 0.244 0.000 1.137 3 D CA 1.339 55.516 54.000 0.294 0.000 0.868 3 D CB 0.852 41.734 40.800 0.137 0.000 1.180 3 D HN 0.379 nan 8.370 nan 0.000 0.465 4 G N 1.391 110.283 108.800 0.152 0.000 2.343 4 G HA2 -0.007 3.812 3.960 -0.235 0.000 0.465 4 G HA3 -0.007 3.812 3.960 -0.235 0.000 0.465 4 G C -1.011 173.811 174.900 -0.130 0.000 1.282 4 G CA -0.899 44.145 45.100 -0.093 0.000 0.996 4 G HN 0.423 nan 8.290 nan 0.000 0.521 5 T N 0.634 114.996 114.554 -0.319 0.000 2.771 5 T HA 0.615 4.824 4.350 -0.235 0.000 0.281 5 T C -1.039 173.458 174.700 -0.339 0.000 0.982 5 T CA 0.182 62.175 62.100 -0.178 0.000 0.978 5 T CB 0.853 69.672 68.868 -0.082 0.000 0.930 5 T HN 0.491 nan 8.240 nan 0.000 0.447 6 W N 2.140 123.474 121.300 0.057 0.000 2.785 6 W HA 0.660 5.166 4.660 -0.256 0.000 0.333 6 W C -0.099 176.558 176.519 0.230 0.000 1.062 6 W CA -0.916 56.498 57.345 0.116 0.000 1.233 6 W CB 1.544 31.014 29.460 0.017 0.000 1.413 6 W HN 0.303 nan 8.180 nan 0.000 0.489 7 K N 1.968 122.659 120.400 0.484 0.000 2.397 7 K HA 0.563 4.742 4.320 -0.235 0.000 0.253 7 K C -1.201 175.561 176.600 0.270 0.000 0.932 7 K CA -0.924 55.578 56.287 0.358 0.000 0.795 7 K CB 1.868 34.473 32.500 0.175 0.000 1.159 7 K HN 0.345 nan 8.250 nan 0.000 0.424 8 V N 3.740 123.698 119.914 0.073 0.000 2.599 8 V HA 0.030 4.009 4.120 -0.235 0.000 0.300 8 V C 0.209 176.172 176.094 -0.218 0.000 1.034 8 V CA 0.975 63.003 62.300 -0.454 0.000 1.115 8 V CB 1.088 32.537 31.823 -0.624 0.000 0.934 8 V HN 1.017 nan 8.190 nan 0.000 0.485 9 D N 4.613 124.867 120.400 -0.244 0.000 2.725 9 D HA 0.199 4.698 4.640 -0.235 0.000 0.269 9 D C 0.700 176.915 176.300 -0.142 0.000 1.018 9 D CA 0.664 54.590 54.000 -0.123 0.000 0.956 9 D CB 0.404 41.170 40.800 -0.056 0.000 1.141 9 D HN 0.758 nan 8.370 nan 0.000 0.478 10 R N -0.944 119.439 120.500 -0.196 0.000 2.752 10 R HA 0.522 4.721 4.340 -0.235 0.000 0.271 10 R C -1.394 174.775 176.300 -0.218 0.000 1.026 10 R CA -0.957 55.044 56.100 -0.165 0.000 0.901 10 R CB 0.732 30.971 30.300 -0.102 0.000 1.243 10 R HN -0.132 nan 8.270 nan 0.000 0.463 11 N N 0.276 118.875 118.700 -0.168 0.000 2.328 11 N HA 0.364 4.963 4.740 -0.235 0.000 0.299 11 N C -1.369 174.088 175.510 -0.088 0.000 1.179 11 N CA -0.780 52.166 53.050 -0.173 0.000 0.793 11 N CB 2.192 40.613 38.487 -0.110 0.000 1.366 11 N HN 0.535 nan 8.380 nan 0.000 0.493 12 E N 0.398 120.553 120.200 -0.075 0.000 2.241 12 E HA 0.232 4.441 4.350 -0.235 0.000 0.263 12 E C -0.765 175.858 176.600 0.038 0.000 0.882 12 E CA -0.503 55.884 56.400 -0.022 0.000 0.769 12 E CB 1.365 31.038 29.700 -0.044 0.000 1.185 12 E HN 0.528 nan 8.360 nan 0.000 0.415 13 N N 1.257 120.007 118.700 0.083 0.000 2.753 13 N HA -0.283 4.316 4.740 -0.235 0.000 0.251 13 N C 0.085 175.737 175.510 0.236 0.000 1.097 13 N CA 0.645 53.775 53.050 0.132 0.000 0.786 13 N CB -1.118 37.437 38.487 0.113 0.000 1.137 13 N HN 0.638 nan 8.380 nan 0.000 0.566 14 Y N 0.739 121.077 120.300 0.064 0.000 2.242 14 Y HA -0.004 4.405 4.550 -0.234 0.000 0.291 14 Y C 1.914 177.918 175.900 0.174 0.000 1.137 14 Y CA 2.161 60.331 58.100 0.116 0.000 1.181 14 Y CB -0.103 38.391 38.460 0.056 0.000 0.989 14 Y HN 0.355 nan 8.280 nan 0.000 0.527 15 E N -0.505 119.758 120.200 0.104 0.000 2.106 15 E HA -0.182 4.027 4.350 -0.235 0.000 0.192 15 E C 2.110 178.729 176.600 0.031 0.000 0.984 15 E CA 0.860 57.256 56.400 -0.006 0.000 0.806 15 E CB -0.024 29.688 29.700 0.021 0.000 0.750 15 E HN 0.218 nan 8.360 nan 0.000 0.458 16 K N 0.391 120.850 120.400 0.098 0.000 2.148 16 K HA -0.117 4.062 4.320 -0.235 0.000 0.204 16 K C 1.879 178.559 176.600 0.132 0.000 1.050 16 K CA 0.711 57.057 56.287 0.098 0.000 0.942 16 K CB -0.291 32.278 32.500 0.116 0.000 0.724 16 K HN 0.146 nan 8.250 nan 0.000 0.446 17 F N 1.316 121.296 119.950 0.051 0.000 2.146 17 F HA -0.116 4.271 4.527 -0.235 0.000 0.298 17 F C 2.184 177.973 175.800 -0.017 0.000 1.096 17 F CA 1.237 59.290 58.000 0.087 0.000 1.275 17 F CB -0.095 39.029 39.000 0.206 0.000 1.008 17 F HN -0.107 nan 8.300 nan 0.000 0.480 18 M N 0.045 119.657 119.600 0.020 0.000 2.159 18 M HA -0.216 4.123 4.480 -0.235 0.000 0.263 18 M C 2.282 178.489 176.300 -0.155 0.000 1.063 18 M CA 2.011 57.219 55.300 -0.153 0.000 1.110 18 M CB -0.672 31.781 32.600 -0.245 0.000 1.374 18 M HN 0.308 nan 8.290 nan 0.000 0.411 19 E N 0.845 120.990 120.200 -0.092 0.000 2.077 19 E HA -0.266 3.943 4.350 -0.235 0.000 0.193 19 E C 1.926 178.481 176.600 -0.076 0.000 0.989 19 E CA 1.410 57.769 56.400 -0.068 0.000 0.800 19 E CB 0.104 29.788 29.700 -0.027 0.000 0.746 19 E HN 0.158 nan 8.360 nan 0.000 0.452 20 K N 0.144 120.495 120.400 -0.081 0.000 2.097 20 K HA -0.081 4.098 4.320 -0.235 0.000 0.206 20 K C 2.000 178.579 176.600 -0.035 0.000 1.049 20 K CA 1.360 57.625 56.287 -0.037 0.000 0.933 20 K CB -0.058 32.432 32.500 -0.017 0.000 0.717 20 K HN 0.179 nan 8.250 nan 0.000 0.442 21 M N -1.098 118.344 119.600 -0.263 0.000 2.460 21 M HA 0.044 4.383 4.480 -0.235 0.000 0.263 21 M C 1.035 177.209 176.300 -0.209 0.000 1.071 21 M CA 1.546 56.608 55.300 -0.398 0.000 1.096 21 M CB -0.497 31.764 32.600 -0.565 0.000 1.408 21 M HN 0.490 nan 8.290 nan 0.000 0.463 22 G N 1.195 109.913 108.800 -0.138 0.000 2.134 22 G HA2 -0.193 3.626 3.960 -0.235 0.000 0.209 22 G HA3 -0.193 3.626 3.960 -0.235 0.000 0.209 22 G C 0.089 174.929 174.900 -0.099 0.000 0.993 22 G CA -0.387 44.656 45.100 -0.094 0.000 0.669 22 G HN 0.434 nan 8.290 nan 0.000 0.519 23 I N 1.785 122.284 120.570 -0.118 0.000 2.529 23 I HA 0.193 4.222 4.170 -0.235 0.000 0.284 23 I C 0.996 177.067 176.117 -0.076 0.000 1.082 23 I CA -0.665 60.570 61.300 -0.108 0.000 1.406 23 I CB 0.632 38.553 38.000 -0.132 0.000 1.405 23 I HN 0.444 nan 8.210 nan 0.000 0.548 24 N N 5.555 124.218 118.700 -0.061 0.000 2.415 24 N HA -0.028 4.571 4.740 -0.235 0.000 0.248 24 N C 0.703 176.197 175.510 -0.027 0.000 1.271 24 N CA -0.355 52.672 53.050 -0.039 0.000 0.913 24 N CB 0.771 39.239 38.487 -0.031 0.000 1.129 24 N HN 0.427 nan 8.380 nan 0.000 0.444 25 V N 1.574 121.479 119.914 -0.014 0.000 2.250 25 V HA -0.275 3.704 4.120 -0.235 0.000 0.250 25 V C 1.964 178.065 176.094 0.012 0.000 1.060 25 V CA 2.295 64.594 62.300 -0.001 0.000 1.030 25 V CB -0.551 31.274 31.823 0.003 0.000 0.643 25 V HN 0.588 nan 8.190 nan 0.000 0.445 26 V N 0.284 120.206 119.914 0.014 0.000 2.343 26 V HA -0.198 3.781 4.120 -0.235 0.000 0.247 26 V C 2.644 178.767 176.094 0.047 0.000 1.051 26 V CA 2.215 64.533 62.300 0.031 0.000 1.036 26 V CB -0.776 31.062 31.823 0.025 0.000 0.654 26 V HN 0.527 nan 8.190 nan 0.000 0.451 27 K N 0.214 120.629 120.400 0.027 0.000 2.148 27 K HA -0.090 4.089 4.320 -0.235 0.000 0.204 27 K C 2.151 178.779 176.600 0.047 0.000 1.050 27 K CA 1.058 57.364 56.287 0.032 0.000 0.942 27 K CB -0.415 32.066 32.500 -0.032 0.000 0.724 27 K HN 0.476 nan 8.250 nan 0.000 0.446 28 R N 0.964 121.472 120.500 0.013 0.000 2.092 28 R HA -0.029 4.170 4.340 -0.235 0.000 0.231 28 R C 2.156 178.497 176.300 0.069 0.000 1.119 28 R CA 0.844 56.941 56.100 -0.005 0.000 0.970 28 R CB -0.090 30.190 30.300 -0.033 0.000 0.864 28 R HN 0.060 nan 8.270 nan 0.000 0.440 29 K N 1.026 121.485 120.400 0.099 0.000 2.057 29 K HA -0.106 4.073 4.320 -0.235 0.000 0.207 29 K C 2.181 178.927 176.600 0.242 0.000 1.049 29 K CA 1.177 57.563 56.287 0.165 0.000 0.931 29 K CB -0.341 32.235 32.500 0.126 0.000 0.714 29 K HN 0.242 nan 8.250 nan 0.000 0.440 30 L N -0.002 121.351 121.223 0.215 0.000 2.056 30 L HA -0.092 4.107 4.340 -0.235 0.000 0.207 30 L C 2.564 179.664 176.870 0.383 0.000 1.078 30 L CA 1.429 56.436 54.840 0.278 0.000 0.749 30 L CB -1.019 41.245 42.059 0.342 0.000 0.901 30 L HN 0.253 nan 8.230 nan 0.000 0.433 31 G N -0.218 108.825 108.800 0.404 0.000 2.422 31 G HA2 -0.214 3.606 3.960 -0.235 0.000 0.218 31 G HA3 -0.214 3.606 3.960 -0.235 0.000 0.218 31 G C 1.694 176.831 174.900 0.395 0.000 1.146 31 G CA 0.751 46.123 45.100 0.453 0.000 0.769 31 G HN 0.465 nan 8.290 nan 0.000 0.547 32 A N -0.546 122.430 122.820 0.259 0.000 2.119 32 A HA 0.171 4.351 4.320 -0.235 0.000 0.216 32 A C 1.113 178.657 177.584 -0.066 0.000 1.152 32 A CA 0.700 52.846 52.037 0.181 0.000 0.708 32 A CB -0.197 18.842 19.000 0.066 0.000 0.805 32 A HN 0.463 nan 8.150 nan 0.000 0.460 33 H N -0.516 118.630 119.070 0.127 0.000 2.551 33 H HA 0.157 4.572 4.556 -0.235 0.000 0.238 33 H C 0.145 175.464 175.328 -0.015 0.000 1.345 33 H CA -0.018 56.059 56.048 0.048 0.000 1.105 33 H CB 0.478 30.258 29.762 0.029 0.000 1.805 33 H HN 0.530 nan 8.280 nan 0.000 0.553 34 D N -0.599 119.843 120.400 0.071 0.000 2.355 34 D HA -0.098 4.401 4.640 -0.235 0.000 0.218 34 D C 0.263 176.518 176.300 -0.075 0.000 1.004 34 D CA 0.099 54.045 54.000 -0.089 0.000 0.880 34 D CB 0.074 40.899 40.800 0.042 0.000 0.911 34 D HN 0.168 nan 8.370 nan 0.000 0.528 35 N N -0.505 118.195 118.700 -0.000 0.000 2.741 35 N HA -0.194 4.405 4.740 -0.235 0.000 0.250 35 N C -0.425 175.118 175.510 0.054 0.000 1.115 35 N CA 0.361 53.421 53.050 0.016 0.000 0.724 35 N CB -1.714 36.769 38.487 -0.006 0.000 1.090 35 N HN 0.351 nan 8.380 nan 0.000 0.558 36 L N 0.999 122.278 121.223 0.093 0.000 2.540 36 L HA 0.111 4.310 4.340 -0.235 0.000 0.276 36 L C 0.692 177.717 176.870 0.258 0.000 1.212 36 L CA 0.994 55.948 54.840 0.189 0.000 0.893 36 L CB 0.316 42.536 42.059 0.269 0.000 1.138 36 L HN 0.165 nan 8.230 nan 0.000 0.491 37 K N 5.637 126.179 120.400 0.237 0.000 2.443 37 K HA 0.626 4.805 4.320 -0.235 0.000 0.252 37 K C -1.864 174.862 176.600 0.209 0.000 0.933 37 K CA -0.672 55.760 56.287 0.240 0.000 0.792 37 K CB 1.079 33.671 32.500 0.153 0.000 1.185 37 K HN 0.674 nan 8.250 nan 0.000 0.425 38 L N 2.847 124.195 121.223 0.208 0.000 2.365 38 L HA 0.468 4.668 4.340 -0.235 0.000 0.273 38 L C -0.691 176.287 176.870 0.180 0.000 1.000 38 L CA -0.930 53.992 54.840 0.137 0.000 0.819 38 L CB 2.383 44.437 42.059 -0.009 0.000 1.284 38 L HN 0.684 nan 8.230 nan 0.000 0.418 39 T N 3.994 118.629 114.554 0.134 0.000 2.791 39 T HA 0.574 4.783 4.350 -0.235 0.000 0.288 39 T C -0.209 174.566 174.700 0.124 0.000 0.999 39 T CA -0.222 61.952 62.100 0.124 0.000 0.952 39 T CB 0.907 69.819 68.868 0.073 0.000 0.938 39 T HN 0.266 nan 8.240 nan 0.000 0.444 40 I N 4.063 124.741 120.570 0.179 0.000 2.378 40 I HA 0.479 4.508 4.170 -0.235 0.000 0.291 40 I C 0.462 176.668 176.117 0.148 0.000 0.992 40 I CA -0.602 60.804 61.300 0.175 0.000 1.154 40 I CB 1.664 39.819 38.000 0.258 0.000 1.315 40 I HN 0.639 nan 8.210 nan 0.000 0.448 41 T N 2.340 116.941 114.554 0.077 0.000 2.900 41 T HA 0.544 4.753 4.350 -0.235 0.000 0.295 41 T C -0.891 173.728 174.700 -0.135 0.000 1.044 41 T CA -0.840 61.257 62.100 -0.004 0.000 0.995 41 T CB 2.300 71.148 68.868 -0.034 0.000 1.072 41 T HN 0.612 nan 8.240 nan 0.000 0.473 42 Q N 0.534 120.182 119.800 -0.252 0.000 2.377 42 Q HA 0.566 4.765 4.340 -0.235 0.000 0.271 42 Q C -1.402 174.372 176.000 -0.377 0.000 1.077 42 Q CA -0.647 54.803 55.803 -0.588 0.000 0.820 42 Q CB 2.049 30.371 28.738 -0.694 0.000 1.347 42 Q HN 0.864 nan 8.270 nan 0.000 0.444 43 E N 2.797 122.757 120.200 -0.399 0.000 2.502 43 E HA 0.401 4.610 4.350 -0.235 0.000 0.261 43 E C -0.064 176.396 176.600 -0.234 0.000 0.974 43 E CA 0.315 56.570 56.400 -0.241 0.000 0.795 43 E CB 0.443 30.037 29.700 -0.175 0.000 1.385 43 E HN 0.961 nan 8.360 nan 0.000 0.400 44 G N 4.406 113.085 108.800 -0.202 0.000 2.574 44 G HA2 -0.430 3.389 3.960 -0.235 0.000 0.301 44 G HA3 -0.430 3.389 3.960 -0.235 0.000 0.301 44 G C 0.682 175.476 174.900 -0.176 0.000 1.166 44 G CA 0.413 45.425 45.100 -0.148 0.000 0.971 44 G HN 0.600 nan 8.290 nan 0.000 0.542 45 N N 1.146 119.777 118.700 -0.115 0.000 2.336 45 N HA 0.126 4.725 4.740 -0.235 0.000 0.189 45 N C 0.400 175.860 175.510 -0.083 0.000 1.113 45 N CA 0.294 53.312 53.050 -0.054 0.000 0.858 45 N CB -0.048 38.441 38.487 0.003 0.000 0.970 45 N HN 0.388 nan 8.380 nan 0.000 0.471 46 K N 0.141 120.400 120.400 -0.234 0.000 2.316 46 K HA 0.331 4.510 4.320 -0.235 0.000 0.251 46 K C -1.542 174.733 176.600 -0.541 0.000 0.934 46 K CA -0.519 55.604 56.287 -0.273 0.000 0.802 46 K CB 1.492 33.868 32.500 -0.206 0.000 1.171 46 K HN -0.153 nan 8.250 nan 0.000 0.426 47 F N 0.569 120.139 119.950 -0.634 0.000 2.480 47 F HA 0.387 4.623 4.527 -0.484 0.000 0.329 47 F C 0.090 175.508 175.800 -0.636 0.000 1.091 47 F CA -0.424 57.161 58.000 -0.692 0.000 0.972 47 F CB 2.418 40.723 39.000 -1.159 0.000 1.150 47 F HN 0.270 nan 8.300 nan 0.000 0.467 48 T N 2.968 117.393 114.554 -0.215 0.000 2.809 48 T HA 0.560 4.769 4.350 -0.235 0.000 0.284 48 T C -0.953 173.720 174.700 -0.044 0.000 0.992 48 T CA -0.578 61.440 62.100 -0.137 0.000 0.957 48 T CB 1.331 70.144 68.868 -0.091 0.000 0.942 48 T HN 0.229 nan 8.240 nan 0.000 0.439 49 V N 4.556 124.468 119.914 -0.004 0.000 2.409 49 V HA 0.375 4.354 4.120 -0.235 0.000 0.291 49 V C 0.016 176.159 176.094 0.081 0.000 1.020 49 V CA -1.005 61.325 62.300 0.050 0.000 0.848 49 V CB 1.555 33.419 31.823 0.068 0.000 0.990 49 V HN 0.731 nan 8.190 nan 0.000 0.430 50 K N 4.129 124.575 120.400 0.077 0.000 2.284 50 K HA 0.307 4.486 4.320 -0.235 0.000 0.287 50 K C -0.011 176.654 176.600 0.109 0.000 1.081 50 K CA -0.168 56.171 56.287 0.087 0.000 0.910 50 K CB 1.280 33.822 32.500 0.070 0.000 1.088 50 K HN 0.757 nan 8.250 nan 0.000 0.478 51 E N 2.714 122.994 120.200 0.133 0.000 2.146 51 E HA 0.114 4.323 4.350 -0.235 0.000 0.282 51 E C -1.259 175.426 176.600 0.143 0.000 0.989 51 E CA -0.411 56.082 56.400 0.155 0.000 0.799 51 E CB 1.268 31.091 29.700 0.205 0.000 1.088 51 E HN 0.364 nan 8.360 nan 0.000 0.397 52 S N 3.574 119.357 115.700 0.137 0.000 2.605 52 S HA 0.547 4.876 4.470 -0.235 0.000 0.308 52 S C -0.976 173.689 174.600 0.110 0.000 1.113 52 S CA -0.243 58.024 58.200 0.112 0.000 1.049 52 S CB 1.075 64.328 63.200 0.089 0.000 1.001 52 S HN 0.631 nan 8.310 nan 0.000 0.480 53 S N 3.904 119.658 115.700 0.091 0.000 2.776 53 S HA 0.494 4.823 4.470 -0.235 0.000 0.292 53 S C 0.303 174.870 174.600 -0.056 0.000 1.187 53 S CA -0.799 57.423 58.200 0.037 0.000 0.834 53 S CB 0.556 63.818 63.200 0.105 0.000 1.199 53 S HN 0.519 nan 8.310 nan 0.000 0.514 54 N N 0.055 118.610 118.700 -0.240 0.000 2.381 54 N HA 0.084 4.683 4.740 -0.235 0.000 0.182 54 N C 0.934 176.280 175.510 -0.273 0.000 1.025 54 N CA 1.092 53.956 53.050 -0.309 0.000 0.888 54 N CB -0.704 37.502 38.487 -0.467 0.000 0.965 54 N HN 0.569 nan 8.380 nan 0.000 0.438 55 F N 0.559 120.546 119.950 0.063 0.000 2.270 55 F HA 0.163 4.546 4.527 -0.240 0.000 0.295 55 F C 1.351 177.175 175.800 0.040 0.000 1.087 55 F CA 0.325 58.354 58.000 0.048 0.000 1.365 55 F CB 0.073 39.102 39.000 0.047 0.000 1.056 55 F HN -0.000 nan 8.300 nan 0.000 0.506 56 R N -0.822 119.809 120.500 0.219 0.000 2.780 56 R HA 0.387 4.586 4.340 -0.235 0.000 0.280 56 R C -1.969 174.402 176.300 0.119 0.000 1.016 56 R CA -0.973 55.214 56.100 0.146 0.000 0.854 56 R CB 0.636 31.022 30.300 0.143 0.000 1.293 56 R HN -0.074 nan 8.270 nan 0.000 0.483 57 N N 0.539 119.296 118.700 0.095 0.000 2.549 57 N HA 0.482 5.081 4.740 -0.235 0.000 0.281 57 N C -0.933 174.629 175.510 0.087 0.000 1.084 57 N CA -0.679 52.425 53.050 0.089 0.000 0.862 57 N CB 1.873 40.402 38.487 0.069 0.000 1.333 57 N HN 0.550 nan 8.380 nan 0.000 0.523 58 I N -2.825 117.809 120.570 0.105 0.000 3.174 58 I HA 0.705 4.734 4.170 -0.235 0.000 0.313 58 I C -1.203 174.988 176.117 0.122 0.000 1.155 58 I CA -1.010 60.353 61.300 0.105 0.000 0.977 58 I CB 2.328 40.394 38.000 0.110 0.000 1.248 58 I HN 0.008 nan 8.210 nan 0.000 0.453 59 D N 2.188 122.659 120.400 0.118 0.000 2.163 59 D HA 0.616 5.115 4.640 -0.235 0.000 0.248 59 D C -0.858 175.547 176.300 0.174 0.000 1.035 59 D CA -0.140 53.931 54.000 0.119 0.000 0.872 59 D CB 2.491 43.340 40.800 0.082 0.000 1.183 59 D HN 0.363 nan 8.370 nan 0.000 0.445 60 V N 2.506 122.535 119.914 0.192 0.000 2.407 60 V HA 0.429 4.408 4.120 -0.235 0.000 0.291 60 V C -0.361 175.831 176.094 0.164 0.000 1.018 60 V CA -0.714 61.761 62.300 0.291 0.000 0.842 60 V CB 1.792 33.853 31.823 0.397 0.000 0.996 60 V HN 0.274 nan 8.190 nan 0.000 0.426 61 V N 6.543 126.530 119.914 0.122 0.000 2.540 61 V HA 0.722 4.702 4.120 -0.235 0.000 0.302 61 V C -0.643 175.361 176.094 -0.152 0.000 1.035 61 V CA -0.554 61.701 62.300 -0.075 0.000 0.873 61 V CB 1.548 33.353 31.823 -0.030 0.000 0.992 61 V HN 0.818 nan 8.190 nan 0.000 0.428 62 F N 1.133 120.933 119.950 -0.250 0.000 2.645 62 F HA 0.768 5.374 4.527 0.131 0.000 0.310 62 F C -0.732 174.993 175.800 -0.124 0.000 1.102 62 F CA -1.155 56.592 58.000 -0.422 0.000 0.952 62 F CB 1.765 40.119 39.000 -1.076 0.000 1.326 62 F HN 0.470 nan 8.300 nan 0.000 0.456 63 E N 2.577 122.853 120.200 0.127 0.000 2.166 63 E HA 0.473 4.682 4.350 -0.235 0.000 0.275 63 E C -1.057 175.722 176.600 0.299 0.000 0.941 63 E CA -0.886 55.601 56.400 0.145 0.000 0.784 63 E CB 1.417 31.170 29.700 0.088 0.000 1.115 63 E HN 0.814 nan 8.360 nan 0.000 0.399 64 L N 3.831 125.242 121.223 0.314 0.000 2.540 64 L HA 0.081 4.280 4.340 -0.235 0.000 0.276 64 L C 1.406 178.399 176.870 0.204 0.000 1.212 64 L CA 1.232 56.261 54.840 0.315 0.000 0.893 64 L CB 0.172 42.397 42.059 0.277 0.000 1.138 64 L HN 1.086 nan 8.230 nan 0.000 0.491 65 G N 2.527 111.435 108.800 0.179 0.000 2.179 65 G HA2 -0.238 3.581 3.960 -0.235 0.000 0.260 65 G HA3 -0.238 3.581 3.960 -0.235 0.000 0.260 65 G C -0.023 174.942 174.900 0.108 0.000 0.977 65 G CA 0.014 45.181 45.100 0.112 0.000 0.641 65 G HN 0.418 nan 8.290 nan 0.000 0.533 66 V N 2.510 122.517 119.914 0.155 0.000 2.459 66 V HA 0.402 4.381 4.120 -0.235 0.000 0.295 66 V C 0.100 176.329 176.094 0.225 0.000 1.029 66 V CA -1.215 61.178 62.300 0.155 0.000 0.874 66 V CB 1.686 33.598 31.823 0.147 0.000 0.985 66 V HN 0.324 nan 8.190 nan 0.000 0.438 67 D N 4.656 125.161 120.400 0.175 0.000 2.399 67 D HA 0.370 4.869 4.640 -0.235 0.000 0.241 67 D C -0.427 176.090 176.300 0.361 0.000 1.133 67 D CA 0.417 54.537 54.000 0.201 0.000 0.890 67 D CB 1.285 42.134 40.800 0.083 0.000 1.201 67 D HN 0.439 nan 8.370 nan 0.000 0.432 68 F N -1.692 118.326 119.950 0.113 0.000 2.711 68 F HA 0.676 5.102 4.527 -0.169 0.000 0.313 68 F C -1.734 174.175 175.800 0.181 0.000 1.141 68 F CA -1.428 56.670 58.000 0.164 0.000 0.941 68 F CB 1.049 40.191 39.000 0.236 0.000 1.349 68 F HN 0.360 nan 8.300 nan 0.000 0.464 69 A N 1.225 124.088 122.820 0.073 0.000 2.340 69 A HA 0.783 4.962 4.320 -0.235 0.000 0.331 69 A C -2.289 175.280 177.584 -0.026 0.000 1.140 69 A CA -0.720 51.273 52.037 -0.073 0.000 0.801 69 A CB 1.054 20.068 19.000 0.024 0.000 1.234 69 A HN 1.148 nan 8.150 nan 0.000 0.469 70 Y N 0.879 121.029 120.300 -0.251 0.000 2.470 70 Y HA 0.568 4.980 4.550 -0.231 0.000 0.341 70 Y C -0.527 175.284 175.900 -0.149 0.000 1.021 70 Y CA -0.453 57.546 58.100 -0.168 0.000 1.025 70 Y CB 2.115 40.387 38.460 -0.313 0.000 1.266 70 Y HN 0.566 nan 8.280 nan 0.000 0.448 71 S N 6.010 121.313 115.700 -0.662 0.000 2.451 71 S HA 0.574 4.903 4.470 -0.235 0.000 0.301 71 S C -0.552 173.570 174.600 -0.798 0.000 1.116 71 S CA -0.756 57.109 58.200 -0.558 0.000 1.093 71 S CB 0.609 63.606 63.200 -0.338 0.000 1.017 71 S HN 0.617 nan 8.310 nan 0.000 0.482 72 L N 2.220 123.174 121.223 -0.448 0.000 2.464 72 L HA 0.246 4.445 4.340 -0.235 0.000 0.264 72 L C 1.702 178.423 176.870 -0.248 0.000 1.199 72 L CA -0.479 54.188 54.840 -0.289 0.000 0.818 72 L CB 0.207 42.160 42.059 -0.177 0.000 1.102 72 L HN 0.831 nan 8.230 nan 0.000 0.473 73 A N 1.015 123.719 122.820 -0.193 0.000 2.070 73 A HA -0.173 4.006 4.320 -0.235 0.000 0.220 73 A C 1.566 178.984 177.584 -0.278 0.000 1.159 73 A CA 1.564 53.467 52.037 -0.225 0.000 0.656 73 A CB -0.523 18.300 19.000 -0.294 0.000 0.800 73 A HN 0.920 nan 8.150 nan 0.000 0.453 74 D N -2.096 118.146 120.400 -0.264 0.000 2.328 74 D HA 0.239 4.738 4.640 -0.235 0.000 0.226 74 D C 1.144 177.341 176.300 -0.171 0.000 1.066 74 D CA 1.026 54.887 54.000 -0.231 0.000 0.861 74 D CB -0.350 40.321 40.800 -0.215 0.000 0.912 74 D HN 0.718 nan 8.370 nan 0.000 0.521 75 G N -0.213 108.487 108.800 -0.168 0.000 2.213 75 G HA2 -0.243 3.576 3.960 -0.235 0.000 0.226 75 G HA3 -0.243 3.576 3.960 -0.235 0.000 0.226 75 G C 0.423 175.239 174.900 -0.140 0.000 0.992 75 G CA 0.141 45.158 45.100 -0.138 0.000 0.632 75 G HN 0.419 nan 8.290 nan 0.000 0.511 76 T N 1.860 116.321 114.554 -0.155 0.000 2.853 76 T HA 0.436 4.645 4.350 -0.235 0.000 0.298 76 T C 0.213 174.819 174.700 -0.156 0.000 0.978 76 T CA 0.518 62.530 62.100 -0.147 0.000 1.152 76 T CB 1.216 69.986 68.868 -0.164 0.000 0.914 76 T HN 0.409 nan 8.240 nan 0.000 0.539 77 E N 2.578 122.704 120.200 -0.123 0.000 2.216 77 E HA 0.552 4.761 4.350 -0.235 0.000 0.279 77 E C -0.447 176.097 176.600 -0.092 0.000 0.997 77 E CA -0.477 55.854 56.400 -0.115 0.000 0.817 77 E CB 0.995 30.644 29.700 -0.084 0.000 1.096 77 E HN 0.454 nan 8.360 nan 0.000 0.393 78 L N 1.597 122.764 121.223 -0.094 0.000 2.333 78 L HA 0.643 4.842 4.340 -0.235 0.000 0.263 78 L C -0.283 176.560 176.870 -0.046 0.000 1.014 78 L CA -0.966 53.838 54.840 -0.059 0.000 0.820 78 L CB 2.219 44.207 42.059 -0.119 0.000 1.352 78 L HN 0.591 nan 8.230 nan 0.000 0.421 79 T N -1.635 112.926 114.554 0.012 0.000 2.893 79 T HA 0.910 5.119 4.350 -0.235 0.000 0.293 79 T C -0.315 174.382 174.700 -0.005 0.000 1.027 79 T CA -0.440 61.642 62.100 -0.031 0.000 0.988 79 T CB 2.434 71.279 68.868 -0.039 0.000 1.043 79 T HN 1.025 nan 8.240 nan 0.000 0.461 80 G N 0.939 109.630 108.800 -0.182 0.000 2.325 80 G HA2 0.623 4.442 3.960 -0.235 0.000 0.295 80 G HA3 0.623 4.442 3.960 -0.235 0.000 0.295 80 G C -0.905 173.661 174.900 -0.556 0.000 1.274 80 G CA -0.169 44.600 45.100 -0.552 0.000 0.857 80 G HN 1.443 nan 8.290 nan 0.000 0.499 81 T N -2.880 111.208 114.554 -0.777 0.000 2.896 81 T HA 0.700 4.909 4.350 -0.235 0.000 0.297 81 T C -1.586 172.800 174.700 -0.525 0.000 1.108 81 T CA -0.640 61.258 62.100 -0.336 0.000 1.004 81 T CB 2.270 71.048 68.868 -0.149 0.000 1.159 81 T HN 0.631 nan 8.240 nan 0.000 0.499 82 W N 1.183 122.382 121.300 -0.168 0.000 2.606 82 W HA 0.619 5.170 4.660 -0.182 0.000 0.332 82 W C 0.101 176.563 176.519 -0.095 0.000 1.052 82 W CA -0.494 56.717 57.345 -0.224 0.000 1.223 82 W CB 2.369 31.556 29.460 -0.455 0.000 1.383 82 W HN 1.064 nan 8.180 nan 0.000 0.524 83 T N 0.505 115.173 114.554 0.189 0.000 2.900 83 T HA 0.603 4.812 4.350 -0.235 0.000 0.303 83 T C -1.092 173.682 174.700 0.123 0.000 1.142 83 T CA -1.048 61.133 62.100 0.135 0.000 1.007 83 T CB 1.671 70.583 68.868 0.073 0.000 1.156 83 T HN 0.340 nan 8.240 nan 0.000 0.490 84 M N 2.203 121.875 119.600 0.119 0.000 2.108 84 M HA 0.566 4.905 4.480 -0.235 0.000 0.354 84 M C -0.607 175.750 176.300 0.094 0.000 1.229 84 M CA -0.001 55.365 55.300 0.112 0.000 1.081 84 M CB 0.457 33.146 32.600 0.148 0.000 1.606 84 M HN 0.776 nan 8.290 nan 0.000 0.467 85 E N 3.842 124.093 120.200 0.086 0.000 2.182 85 E HA 0.641 4.850 4.350 -0.235 0.000 0.258 85 E C 0.356 176.998 176.600 0.070 0.000 0.879 85 E CA 0.600 57.040 56.400 0.067 0.000 0.754 85 E CB 0.951 30.684 29.700 0.055 0.000 1.162 85 E HN 0.931 nan 8.360 nan 0.000 0.419 86 G N 4.282 113.120 108.800 0.062 0.000 2.565 86 G HA2 -0.373 3.446 3.960 -0.235 0.000 0.295 86 G HA3 -0.373 3.446 3.960 -0.235 0.000 0.295 86 G C 0.660 175.605 174.900 0.075 0.000 1.165 86 G CA 0.258 45.393 45.100 0.057 0.000 0.977 86 G HN 0.563 nan 8.290 nan 0.000 0.546 87 N N 1.785 120.530 118.700 0.075 0.000 2.203 87 N HA 0.159 4.758 4.740 -0.235 0.000 0.207 87 N C 0.154 175.766 175.510 0.171 0.000 1.130 87 N CA 0.475 53.578 53.050 0.089 0.000 0.861 87 N CB 0.206 38.709 38.487 0.025 0.000 1.005 87 N HN 0.544 nan 8.380 nan 0.000 0.507 88 K N 0.322 120.822 120.400 0.166 0.000 2.221 88 K HA 0.457 4.636 4.320 -0.235 0.000 0.243 88 K C -0.426 176.245 176.600 0.118 0.000 0.968 88 K CA -0.645 55.758 56.287 0.194 0.000 0.846 88 K CB 2.298 34.865 32.500 0.112 0.000 1.141 88 K HN -0.119 nan 8.250 nan 0.000 0.434 89 L N 2.246 123.462 121.223 -0.012 0.000 2.264 89 L HA 0.333 4.532 4.340 -0.235 0.000 0.289 89 L C -0.759 176.210 176.870 0.166 0.000 1.044 89 L CA -0.945 53.842 54.840 -0.088 0.000 0.807 89 L CB 1.446 43.150 42.059 -0.593 0.000 1.192 89 L HN 0.252 nan 8.230 nan 0.000 0.425 90 V N 2.622 122.672 119.914 0.228 0.000 2.384 90 V HA 0.580 4.559 4.120 -0.235 0.000 0.287 90 V C 0.470 176.638 176.094 0.123 0.000 1.020 90 V CA -0.532 61.876 62.300 0.179 0.000 0.850 90 V CB 1.580 33.446 31.823 0.072 0.000 0.987 90 V HN 0.845 nan 8.190 nan 0.000 0.436 91 G N 3.921 112.637 108.800 -0.140 0.000 2.422 91 G HA2 0.609 4.428 3.960 -0.235 0.000 0.317 91 G HA3 0.609 4.428 3.960 -0.235 0.000 0.317 91 G C -0.675 173.829 174.900 -0.661 0.000 1.210 91 G CA -0.659 43.950 45.100 -0.817 0.000 0.930 91 G HN 0.635 nan 8.290 nan 0.000 0.468 92 K N 2.461 122.325 120.400 -0.893 0.000 2.367 92 K HA 0.473 4.652 4.320 -0.235 0.000 0.263 92 K C -1.253 174.774 176.600 -0.955 0.000 1.000 92 K CA -0.338 55.586 56.287 -0.606 0.000 0.891 92 K CB 1.611 33.896 32.500 -0.358 0.000 1.117 92 K HN 0.375 nan 8.250 nan 0.000 0.443 93 F N 1.251 121.054 119.950 -0.244 0.000 2.618 93 F HA 0.531 4.908 4.527 -0.250 0.000 0.332 93 F C 0.035 175.760 175.800 -0.125 0.000 1.061 93 F CA -0.906 56.956 58.000 -0.230 0.000 0.974 93 F CB 1.823 40.660 39.000 -0.272 0.000 1.310 93 F HN 0.211 nan 8.300 nan 0.000 0.491 94 K N 0.913 121.380 120.400 0.111 0.000 2.501 94 K HA 0.481 4.660 4.320 -0.235 0.000 0.252 94 K C -1.193 175.438 176.600 0.051 0.000 0.934 94 K CA -0.798 55.525 56.287 0.061 0.000 0.797 94 K CB 1.757 34.261 32.500 0.007 0.000 1.270 94 K HN 0.644 nan 8.250 nan 0.000 0.431 95 R N 2.340 122.870 120.500 0.050 0.000 2.491 95 R HA 0.084 4.283 4.340 -0.235 0.000 0.283 95 R C 1.058 177.358 176.300 -0.001 0.000 1.072 95 R CA -0.273 55.831 56.100 0.008 0.000 1.048 95 R CB 0.946 31.255 30.300 0.016 0.000 0.983 95 R HN 0.434 nan 8.270 nan 0.000 0.450 96 V N 2.823 122.725 119.914 -0.020 0.000 2.427 96 V HA -0.253 3.726 4.120 -0.235 0.000 0.248 96 V C 1.744 177.828 176.094 -0.017 0.000 1.051 96 V CA 2.186 64.474 62.300 -0.019 0.000 1.048 96 V CB -0.554 31.253 31.823 -0.027 0.000 0.666 96 V HN 0.851 nan 8.190 nan 0.000 0.456 97 D N 1.599 121.986 120.400 -0.022 0.000 2.084 97 D HA -0.232 4.267 4.640 -0.235 0.000 0.196 97 D C 1.556 177.851 176.300 -0.009 0.000 0.985 97 D CA 2.105 56.094 54.000 -0.019 0.000 0.826 97 D CB -0.946 39.837 40.800 -0.028 0.000 0.978 97 D HN 0.723 nan 8.370 nan 0.000 0.456 98 N N -1.677 117.024 118.700 0.002 0.000 2.205 98 N HA 0.136 4.735 4.740 -0.235 0.000 0.201 98 N C 1.333 176.851 175.510 0.013 0.000 1.128 98 N CA 0.297 53.353 53.050 0.010 0.000 0.867 98 N CB 0.636 39.136 38.487 0.021 0.000 0.996 98 N HN 0.314 nan 8.380 nan 0.000 0.503 99 G N 1.241 110.050 108.800 0.014 0.000 2.175 99 G HA2 -0.351 3.468 3.960 -0.235 0.000 0.265 99 G HA3 -0.351 3.468 3.960 -0.235 0.000 0.265 99 G C -0.155 174.758 174.900 0.021 0.000 0.979 99 G CA 0.451 45.558 45.100 0.011 0.000 0.663 99 G HN 0.430 nan 8.290 nan 0.000 0.533 100 K N 0.754 121.185 120.400 0.051 0.000 2.270 100 K HA 0.408 4.587 4.320 -0.235 0.000 0.276 100 K C 0.590 177.255 176.600 0.109 0.000 1.023 100 K CA -0.321 55.999 56.287 0.055 0.000 0.955 100 K CB 0.979 33.502 32.500 0.039 0.000 0.975 100 K HN 0.407 nan 8.250 nan 0.000 0.471 101 E N 3.040 123.277 120.200 0.061 0.000 2.366 101 E HA 0.168 4.377 4.350 -0.235 0.000 0.266 101 E C -1.241 175.478 176.600 0.198 0.000 1.051 101 E CA -0.377 56.076 56.400 0.087 0.000 0.884 101 E CB 0.694 30.410 29.700 0.026 0.000 1.006 101 E HN 0.382 nan 8.360 nan 0.000 0.417 102 L N 6.023 127.371 121.223 0.208 0.000 2.441 102 L HA 0.382 4.581 4.340 -0.235 0.000 0.270 102 L C -1.414 175.586 176.870 0.216 0.000 0.973 102 L CA -0.804 54.205 54.840 0.281 0.000 0.842 102 L CB 1.076 43.274 42.059 0.231 0.000 1.239 102 L HN 0.531 nan 8.230 nan 0.000 0.406 103 I N 3.803 124.495 120.570 0.203 0.000 2.437 103 I HA 0.709 4.738 4.170 -0.235 0.000 0.298 103 I C 0.258 176.483 176.117 0.180 0.000 0.984 103 I CA -0.439 60.941 61.300 0.133 0.000 1.214 103 I CB 1.667 39.725 38.000 0.095 0.000 1.365 103 I HN 0.687 nan 8.210 nan 0.000 0.469 104 A N 5.822 128.721 122.820 0.130 0.000 2.449 104 A HA 0.816 4.996 4.320 -0.235 0.000 0.302 104 A C -1.255 176.458 177.584 0.216 0.000 1.048 104 A CA -0.477 51.699 52.037 0.232 0.000 0.708 104 A CB 1.795 20.954 19.000 0.266 0.000 1.274 104 A HN 0.376 nan 8.150 nan 0.000 0.410 105 V N 1.898 121.933 119.914 0.201 0.000 2.735 105 V HA 0.536 4.515 4.120 -0.235 0.000 0.310 105 V C -0.583 175.575 176.094 0.106 0.000 1.061 105 V CA -0.555 61.842 62.300 0.162 0.000 0.913 105 V CB 1.894 33.764 31.823 0.079 0.000 1.005 105 V HN 0.933 nan 8.190 nan 0.000 0.428 106 Q N 3.623 123.451 119.800 0.047 0.000 2.321 106 Q HA 0.614 4.813 4.340 -0.235 0.000 0.270 106 Q C -1.029 174.996 176.000 0.042 0.000 1.032 106 Q CA -0.565 55.191 55.803 -0.079 0.000 0.784 106 Q CB 3.157 31.654 28.738 -0.401 0.000 1.264 106 Q HN 0.961 nan 8.270 nan 0.000 0.448 107 E N 2.048 122.296 120.200 0.080 0.000 2.413 107 E HA 0.480 4.689 4.350 -0.235 0.000 0.277 107 E C -0.994 175.628 176.600 0.036 0.000 0.958 107 E CA -0.921 55.561 56.400 0.137 0.000 0.779 107 E CB 1.400 31.137 29.700 0.061 0.000 1.278 107 E HN 0.293 nan 8.360 nan 0.000 0.456 108 I N 1.668 122.200 120.570 -0.063 0.000 2.353 108 I HA 0.224 4.253 4.170 -0.235 0.000 0.293 108 I C -0.100 175.987 176.117 -0.049 0.000 0.992 108 I CA -0.427 60.800 61.300 -0.122 0.000 1.268 108 I CB 1.153 39.025 38.000 -0.214 0.000 1.387 108 I HN 0.564 nan 8.210 nan 0.000 0.478 109 S N 4.903 120.594 115.700 -0.015 0.000 2.622 109 S HA 0.620 4.949 4.470 -0.235 0.000 0.283 109 S C 0.507 175.122 174.600 0.026 0.000 1.197 109 S CA 0.269 58.471 58.200 0.002 0.000 1.146 109 S CB 0.278 63.481 63.200 0.005 0.000 1.007 109 S HN 1.137 nan 8.310 nan 0.000 0.478 110 G N 5.293 114.105 108.800 0.020 0.000 2.601 110 G HA2 -0.370 3.449 3.960 -0.235 0.000 0.306 110 G HA3 -0.370 3.449 3.960 -0.235 0.000 0.306 110 G C 0.374 175.311 174.900 0.063 0.000 1.172 110 G CA 0.612 45.732 45.100 0.032 0.000 0.966 110 G HN 1.258 nan 8.290 nan 0.000 0.542 111 N N 0.556 119.311 118.700 0.092 0.000 2.282 111 N HA 0.392 4.991 4.740 -0.235 0.000 0.240 111 N C 0.029 175.707 175.510 0.279 0.000 1.182 111 N CA 0.001 53.144 53.050 0.155 0.000 0.874 111 N CB 0.725 39.266 38.487 0.089 0.000 1.126 111 N HN 0.641 nan 8.380 nan 0.000 0.516 112 E N 0.811 121.143 120.200 0.219 0.000 2.221 112 E HA 0.340 4.549 4.350 -0.235 0.000 0.268 112 E C -1.499 175.161 176.600 0.099 0.000 0.933 112 E CA -1.092 55.458 56.400 0.250 0.000 0.809 112 E CB 2.582 32.361 29.700 0.132 0.000 1.190 112 E HN 0.108 nan 8.360 nan 0.000 0.406 113 L N 3.496 124.709 121.223 -0.017 0.000 2.287 113 L HA 0.475 4.674 4.340 -0.235 0.000 0.287 113 L C -1.341 175.504 176.870 -0.042 0.000 1.022 113 L CA -0.093 54.541 54.840 -0.343 0.000 0.814 113 L CB 0.654 42.069 42.059 -1.074 0.000 1.217 113 L HN 0.434 nan 8.230 nan 0.000 0.420 114 I N 4.686 125.220 120.570 -0.059 0.000 2.433 114 I HA 0.419 4.449 4.170 -0.235 0.000 0.292 114 I C -0.509 175.574 176.117 -0.056 0.000 1.001 114 I CA -0.664 60.625 61.300 -0.018 0.000 1.119 114 I CB 1.778 39.755 38.000 -0.038 0.000 1.289 114 I HN 0.585 nan 8.210 nan 0.000 0.438 115 Q N 4.156 123.914 119.800 -0.070 0.000 2.337 115 Q HA 0.554 4.753 4.340 -0.235 0.000 0.266 115 Q C -1.076 174.673 176.000 -0.419 0.000 1.023 115 Q CA -0.649 55.055 55.803 -0.164 0.000 0.829 115 Q CB 2.839 31.539 28.738 -0.063 0.000 1.306 115 Q HN 0.561 nan 8.270 nan 0.000 0.449 116 T N 1.973 116.321 114.554 -0.343 0.000 2.861 116 T HA 0.580 4.789 4.350 -0.235 0.000 0.287 116 T C -1.352 173.168 174.700 -0.300 0.000 1.003 116 T CA -0.571 61.286 62.100 -0.404 0.000 0.977 116 T CB 0.566 69.342 68.868 -0.153 0.000 0.996 116 T HN 0.264 nan 8.240 nan 0.000 0.448 117 Y N 1.019 121.235 120.300 -0.141 0.000 2.485 117 Y HA 0.692 5.098 4.550 -0.241 0.000 0.345 117 Y C 0.660 176.563 175.900 0.004 0.000 0.998 117 Y CA -1.387 56.627 58.100 -0.144 0.000 1.059 117 Y CB 1.718 39.850 38.460 -0.547 0.000 1.234 117 Y HN 0.690 nan 8.280 nan 0.000 0.461 118 T N -0.635 114.140 114.554 0.369 0.000 2.886 118 T HA 0.678 4.887 4.350 -0.235 0.000 0.292 118 T C -1.855 173.182 174.700 0.561 0.000 1.012 118 T CA -0.829 61.516 62.100 0.409 0.000 0.982 118 T CB 1.665 70.663 68.868 0.217 0.000 1.018 118 T HN 0.619 nan 8.240 nan 0.000 0.451 119 Y N 1.629 122.156 120.300 0.379 0.000 2.358 119 Y HA 0.386 4.795 4.550 -0.234 0.000 0.324 119 Y C -0.058 175.863 175.900 0.035 0.000 1.123 119 Y CA -0.672 57.514 58.100 0.144 0.000 1.067 119 Y CB 1.293 39.712 38.460 -0.067 0.000 1.230 119 Y HN 0.919 nan 8.280 nan 0.000 0.429 120 E N 4.363 124.283 120.200 -0.467 0.000 2.360 120 E HA -0.251 3.958 4.350 -0.235 0.000 0.238 120 E C 1.003 177.506 176.600 -0.162 0.000 1.186 120 E CA 1.653 57.792 56.400 -0.434 0.000 0.719 120 E CB -1.369 27.925 29.700 -0.676 0.000 1.236 120 E HN 1.447 nan 8.360 nan 0.000 0.386 121 G N -2.106 106.663 108.800 -0.051 0.000 2.176 121 G HA2 -0.332 3.488 3.960 -0.235 0.000 0.253 121 G HA3 -0.332 3.488 3.960 -0.235 0.000 0.253 121 G C 0.283 175.219 174.900 0.060 0.000 0.979 121 G CA 0.196 45.297 45.100 0.002 0.000 0.641 121 G HN 0.353 nan 8.290 nan 0.000 0.530 122 V N 0.565 120.554 119.914 0.125 0.000 2.628 122 V HA 0.714 4.693 4.120 -0.235 0.000 0.306 122 V C 0.165 176.456 176.094 0.329 0.000 1.045 122 V CA -0.754 61.670 62.300 0.207 0.000 0.905 122 V CB 1.986 33.946 31.823 0.228 0.000 0.997 122 V HN 0.392 nan 8.190 nan 0.000 0.436 123 E N 2.264 122.615 120.200 0.253 0.000 2.207 123 E HA 0.819 5.028 4.350 -0.235 0.000 0.270 123 E C -0.905 175.783 176.600 0.147 0.000 0.927 123 E CA -0.588 55.927 56.400 0.192 0.000 0.799 123 E CB 2.155 31.910 29.700 0.091 0.000 1.172 123 E HN 0.910 nan 8.360 nan 0.000 0.404 124 A N 3.314 126.117 122.820 -0.028 0.000 2.587 124 A HA 0.677 4.856 4.320 -0.235 0.000 0.293 124 A C -1.458 175.924 177.584 -0.337 0.000 1.087 124 A CA -0.814 51.160 52.037 -0.104 0.000 0.692 124 A CB 1.701 20.691 19.000 -0.017 0.000 1.291 124 A HN 0.556 nan 8.150 nan 0.000 0.407 125 K N 0.602 120.809 120.400 -0.322 0.000 2.477 125 K HA 0.653 4.832 4.320 -0.235 0.000 0.255 125 K C -1.275 175.066 176.600 -0.432 0.000 0.952 125 K CA -0.798 55.231 56.287 -0.431 0.000 0.826 125 K CB 2.931 35.282 32.500 -0.249 0.000 1.331 125 K HN 0.688 nan 8.250 nan 0.000 0.437 126 R N 1.879 122.106 120.500 -0.455 0.000 2.532 126 R HA 0.491 4.690 4.340 -0.235 0.000 0.297 126 R C -0.785 175.345 176.300 -0.284 0.000 0.984 126 R CA -0.722 55.123 56.100 -0.424 0.000 0.884 126 R CB 1.368 31.406 30.300 -0.438 0.000 1.182 126 R HN 0.495 nan 8.270 nan 0.000 0.442 127 I N 3.342 123.709 120.570 -0.338 0.000 2.378 127 I HA 0.394 4.423 4.170 -0.235 0.000 0.291 127 I C -0.732 175.223 176.117 -0.270 0.000 0.992 127 I CA -0.566 60.637 61.300 -0.162 0.000 1.154 127 I CB 1.054 38.996 38.000 -0.097 0.000 1.315 127 I HN 0.336 nan 8.210 nan 0.000 0.448 128 F N 4.600 124.556 119.950 0.010 0.000 2.492 128 F HA 0.560 4.961 4.527 -0.210 0.000 0.327 128 F C 0.210 176.166 175.800 0.259 0.000 1.079 128 F CA -0.763 57.312 58.000 0.127 0.000 0.967 128 F CB 1.575 40.665 39.000 0.150 0.000 1.169 128 F HN 0.231 nan 8.300 nan 0.000 0.472 129 K N 1.492 122.138 120.400 0.411 0.000 2.156 129 K HA 0.371 4.550 4.320 -0.235 0.000 0.254 129 K C -0.610 176.161 176.600 0.286 0.000 0.950 129 K CA -1.041 55.440 56.287 0.324 0.000 0.849 129 K CB 1.643 34.230 32.500 0.145 0.000 1.100 129 K HN 0.465 nan 8.250 nan 0.000 0.434 130 K N 1.979 122.404 120.400 0.042 0.000 2.298 130 K HA 0.024 4.203 4.320 -0.235 0.000 0.280 130 K C -0.021 176.448 176.600 -0.217 0.000 1.032 130 K CA -0.006 56.026 56.287 -0.424 0.000 0.958 130 K CB 0.841 32.938 32.500 -0.671 0.000 0.978 130 K HN 0.452 nan 8.250 nan 0.000 0.472 131 E N 0.000 120.066 120.200 -0.223 0.000 2.725 131 E HA 0.000 4.209 4.350 -0.235 0.000 0.291 131 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 131 E CB 0.000 29.641 29.700 -0.099 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440